(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one

C34H27ClN2O4 — CID 152860426

IUPAC(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4ccc(Cl)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C34H27ClN2O4/c1-19-17-20(2)28-26(18-19)41-34(23-11-15-25(40-3)16-12-23)29(21-7-5-4-6-8-21)27-30(33(28,34)39)36-31(37-32(27)38)22-9-13-24(35)14-10-22/h4-18,29,39H,1-3H3,(H,36,37,38)/t29-,33+,34+/m1/s1
InChIKeyTXKOTOBJRFMWNF-FNTODRPOSA-N
MW563.05 g/mol
LogP6.39
Rot. Bonds4

About (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one

(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one (PubChem CID 152860426) has the molecular formula C34H27ClN2O4 and a molecular weight of 563.05 g/mol. Its IUPAC name is (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
PubChem CID152860426
Molecular FormulaC34H27ClN2O4
Molecular Weight563.05 g/mol
Exact Mass562.17
IUPAC Name(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4ccc(Cl)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C34H27ClN2O4/c1-19-17-20(2)28-26(18-19)41-34(23-11-15-25(40-3)16-12-23)29(21-7-5-4-6-8-21)27-30(33(28,34)39)36-31(37-32(27)38)22-9-13-24(35)14-10-22/h4-18,29,39H,1-3H3,(H,36,37,38)/t29-,33+,34+/m1/s1
InChIKeyTXKOTOBJRFMWNF-FNTODRPOSA-N
XLogP6.39
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.05
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one (CID 152860426) is (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one is COc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4ccc(Cl)cc4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The InChIKey is TXKOTOBJRFMWNF-FNTODRPOSA-N. The full InChI is InChI=1S/C34H27ClN2O4/c1-19-17-20(2)28-26(18-19)41-34(23-11-15-25(40-3)16-12-23)29(21-7-5-4-6-8-21)27-30(33(28,34)39)36-31(37-32(27)38)22-9-13-24(35)14-10-22/h4-18,29,39H,1-3H3,(H,36,37,38)/t29-,33+,34+/m1/s1.
What are the key properties of (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
(1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one has a molecular weight of 563.05 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-4-(4-chlorophenyl)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one is sourced from PubChem (CID 152860426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).